Vibrational spectroscopic investigation and conformational analysis of 1-cyclohexylpiperazine

被引：15

作者：

Alver, Oezguer ^{[1
,2
]}

Parlak, Cemal ^{[3
]}

机构：

[1] Anadolu Univ, Plant Drug & Sci Res Ctr, Eskisehir, Turkey

[2] Anadolu Univ, Fac Sci, Dept Phys, Eskisehir, Turkey

[3] Dumlupinar Univ, Arts & Sci Fac, Dept Phys, Kutahya, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 975卷 / 1-3期

关键词：

1-Cyclohexylpiperazine; Vibrational spectra; Conformational analysis; DFT; ANTAGONISTS; SPECTRA; POTENT; SERIES;

D O I：

10.1016/j.molstruc.2010.03.090

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The possible stable conformers of 1-cyclohexylpiperazine (1-chpp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy in the region of 4000-200 cm(-1). The optimized geometric structures concerning to the minimum on the potential energy surface were investigated by B3LYP hybrid density functional theory method together with 6-31G(d) basis set. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and equatorial-equatorial (e-e) form is supposed to be the most stable form of 1-chpp molecule. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：85 / 92

页数：8

共 19 条

[1] Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine [J].

Alver, Oezguer ;

Parlak, Cemal ;

Senyel, Mustafa .

JOURNAL OF MOLECULAR STRUCTURE, 2009, 923 (1-3) :120-126

[2] FT-IR and NMR investigation of 1-phenylpiperazine:: A combined experimental and theoretical study [J].

Alver, Ozgur ;

Parlak, Cemal ;

Senyel, Mustafa .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 67 (3-4) :793-801

[3] A vibrational spectroscopic investigation on benzocaine molecule [J].

Balci, K. ;

Akyuz, S. .

VIBRATIONAL SPECTROSCOPY, 2008, 48 (02) :215-228

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] Correlation between sigma2 receptor protein expression and histopathologic grade in human bladder cancer [J].

Colabufo, Nicola Antonio ;

Berardi, Francesco ;

Contino, Marialessandra ;

Ferorellia, Savina ;

Niso, Mauro ;

Perrone, Roberto ;

Pagliarulo, Arcangelo ;

Saponaro, Pasquale ;

Pagliarulo, Vincenzo .

CANCER LETTERS, 2006, 237 (01) :83-88

[6]

Foresman J.B., 1996, Exploring chemistry with electronic structure methods, DOI DOI 10.1002/JCC.10189

[7]

Frisch M., 2004, GAUSSIAN 03 REVISION, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[8] VIBRATIONAL SPECTROSCOPIC STUDIES OF THE PHASE-TRANSITION BEHAVIOR IN SOLID CYCLOHEXENE [J].

HAINES, J ;

GILSON, DFR .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1989, 67 (05) :941-946

[9] THE INFRA-RED AND RAMAN SPECTRA OF PIPERAZINE [J].

HENDRA, PJ ;

POWELL, DB .

SPECTROCHIMICA ACTA, 1962, 18 (03) :299-306

[10] The acidities of some indoles [J].

Hür, D ;

Güven, A .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 583 :1-18

← 1 2 →